2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C25H31N7O16S5 — CID 163736510

About 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 163736510) has the molecular formula C25H31N7O16S5 and a molecular weight of 845.89 g/mol. Its IUPAC name is 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 163736510
• Molecular Formula: C25H31N7O16S5
• Molecular Weight: 845.89 g/mol
• Exact Mass: 845.04
• IUPAC Name: 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• SMILES: Cc1c(NCCOS(=O)(=O)O)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)c1C
• InChI: InChI=1S/C25H31N7O16S5/c1-16-17(2)24(26-9-11-47-52(41,42)43)28-25(27-10-13-49(33,34)14-12-48-53(44,45)46)23(16)32-31-21-8-5-19(15-22(21)51(38,39)40)30-29-18-3-6-20(7-4-18)50(35,36)37/h3-8,15H,9-14H2,1-2H3,(H2,26,27,28)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b30-29+,32-31+
• InChIKey: LEBNFDMGRFMTQD-PNBBGTCESA-N
• XLogP: 2.90
• TPSA: 356.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.89
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 163736510) is 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1c(NCCOS(=O)(=O)O)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)c1C.

What is the InChIKey of 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The InChIKey is LEBNFDMGRFMTQD-PNBBGTCESA-N. The full InChI is InChI=1S/C25H31N7O16S5/c1-16-17(2)24(26-9-11-47-52(41,42)43)28-25(27-10-13-49(33,34)14-12-48-53(44,45)46)23(16)32-31-21-8-5-19(15-22(21)51(38,39)40)30-29-18-3-6-20(7-4-18)50(35,36)37/h3-8,15H,9-14H2,1-2H3,(H2,26,27,28)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b30-29+,32-31+.

What are the key properties of 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 845.89 g/mol, XLogP of 2.90, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 163736510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).